| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3953556
Max Phase: Preclinical
Molecular Formula: C23H25F6N3O3S
Molecular Weight: 537.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\Oc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1)C(F)(F)F
Standard InChI: InChI=1S/C23H25F6N3O3S/c1-13(22(24,25)26)31-35-17-8-7-14(23(27,28)29)10-16(17)19(33)30-20-32(11-15-6-5-9-34-15)12-18(36-20)21(2,3)4/h7-8,10,12,15H,5-6,9,11H2,1-4H3/b30-20-,31-13+/t15-/m1/s1
Standard InChI Key: OCZFODREOLRGKE-RDAOKPPPSA-N
Associated Targets(Human)
Cannabinoid CB2 receptor 16942 Activities
Associated Targets(non-human)
Cannabinoid CB2 receptor 721 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 537.53 | Molecular Weight (Monoisotopic): 537.1521 | AlogP: 6.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.29 | CX LogD: 6.29 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.26 | Np Likeness Score: -1.02 |
References
| 1. (2014) Compounds as cannabinoid receptor ligands, |
Source
Source(1):